iterations/neb0_image01_iter12_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 10:40:00
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.854 0.541 0.435- 51 1.66 6 2.35 27 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.193- 4 2.34 28 2.36 6 2.36 7 2.36
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.349 0.657 0.521- 76 1.61 78 1.61 43 1.63 74 1.69
12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 14 2.36 33 2.36 13 2.36 20 2.37
16 0.850 0.537 0.949- 55 1.69 17 2.34 7 2.36 37 2.36
17 0.098 0.540 0.823- 48 1.68 16 2.34 36 2.36 20 2.39
18 0.850 0.464 0.563- 20 2.37 2 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 18 2.37 15 2.37 38 2.38 17 2.39
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.444- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.38
27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.599 0.458 0.193- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 8 2.36 29 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.347 0.536 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.825- 56 1.66 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.693- 38 2.37 35 2.37 18 2.38 37 2.38
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.658 0.741- 77 1.60 75 1.62 56 1.63 74 1.69
43 0.362 0.593 0.519- 11 1.63 26 1.66
44 0.112 0.590 0.213- 59 1.01 6 1.69
45 0.333 0.178 0.542- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.111 0.596 0.743- 63 0.97 17 1.68
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.083 0.178 0.715- 65 1.01 21 1.69
51 0.842 0.596 0.517- 66 0.98 5 1.66
52 0.614 0.589 0.210- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.583 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.69
56 0.591 0.594 0.743- 42 1.63 37 1.66
57 0.833 0.176 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.153- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.017 0.622 0.738- 48 0.97
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.519- 51 0.98
67 0.512 0.593 0.151- 52 1.01
68 0.432 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.458 0.726 0.640- 74 1.03
74 0.471 0.685 0.633- 73 1.03 42 1.69 11 1.69
75 0.808 0.672 0.721- 42 1.62
76 0.391 0.680 0.386- 11 1.61
77 0.562 0.681 0.875- 42 1.60
78 0.144 0.670 0.538- 11 1.61
79 0.421 0.793 0.668- 80 1.64
80 0.579 0.796 0.567- 79 1.64
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.847804040 0.306653330 0.063441430
0.848075640 0.385023890 0.444689060
0.097623560 0.306685930 0.193216060
0.098017630 0.382906280 0.318099710
0.853693700 0.540579260 0.434592780
0.103315790 0.537082450 0.308553660
0.849163860 0.457888230 0.065178050
0.844125080 0.228833900 0.441974380
0.099033220 0.458104230 0.193078340
0.094197650 0.228203660 0.314276280
0.348730340 0.657485680 0.521325150
0.847613780 0.307311620 0.564207790
0.849072320 0.383018590 0.938948850
0.097697190 0.307375060 0.693107640
0.098893950 0.385286220 0.812002150
0.849679400 0.536569820 0.949122900
0.097748990 0.539914450 0.823422600
0.849708480 0.463854750 0.562921800
0.844108800 0.228090310 0.942793470
0.098719060 0.463935560 0.692957180
0.094097360 0.228858640 0.815044760
0.347549670 0.306610120 0.063464610
0.348422200 0.384767440 0.444351010
0.597672190 0.306541270 0.192975450
0.598468910 0.382759530 0.317717470
0.355327680 0.538779400 0.432978440
0.605354860 0.536875570 0.307219690
0.348632450 0.457801660 0.065574510
0.344322760 0.228738130 0.441936190
0.599449110 0.457900770 0.192518370
0.594251470 0.228041800 0.313990680
0.347779540 0.307179110 0.564265920
0.348419070 0.382985570 0.939125830
0.597739230 0.307373730 0.693246120
0.598770820 0.385168300 0.812614950
0.347414390 0.536469630 0.949960940
0.597070730 0.538915090 0.824502590
0.349200170 0.463193880 0.563710170
0.343956020 0.228053840 0.942855190
0.599591590 0.463549320 0.692573730
0.594047090 0.228857020 0.815161340
0.603624500 0.658361990 0.740532420
0.362313420 0.593129650 0.518687080
0.111604390 0.589506470 0.212890460
0.333258970 0.177607610 0.541611420
0.083129920 0.176548190 0.216060760
0.360609260 0.588599310 0.045981460
0.110832400 0.596188130 0.742609930
0.333086870 0.176419480 0.041106550
0.083312900 0.177852080 0.715005380
0.842323070 0.595811400 0.516966870
0.613881680 0.588668360 0.210038000
0.833274300 0.177772710 0.541839100
0.583330560 0.176350770 0.215871030
0.862094270 0.589083290 0.044316640
0.591298770 0.594163340 0.742602600
0.833352770 0.176468510 0.041100000
0.583228020 0.177885900 0.715047290
0.011748750 0.593085430 0.152585750
0.932571930 0.174524210 0.602050170
0.182143820 0.173076100 0.155876130
0.261095390 0.593138560 0.106172500
0.017463320 0.622231620 0.738296430
0.932221720 0.173143370 0.101482200
0.182649870 0.174526720 0.654886950
0.939713450 0.620868520 0.518962510
0.512413890 0.592797270 0.151110670
0.432447240 0.174352950 0.601878480
0.682232720 0.172958210 0.155545830
0.762044780 0.593045810 0.104713400
0.432140150 0.172988600 0.101281430
0.682570850 0.174617190 0.654895730
0.458454990 0.725891120 0.640364590
0.471169690 0.685438450 0.633368010
0.807957200 0.672124710 0.721124710
0.390773210 0.680293540 0.386185030
0.561888180 0.681022620 0.874848420
0.143925460 0.670482500 0.537741550
0.420655520 0.793168340 0.668414780
0.578644700 0.796018230 0.566501830
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.039484802 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204
number of dos NEDOS = 301 number of ions NIONS = 80
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525
dimension x,y,z NGX = 40 NGY = 126 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108
support grid NGXF= 80 NGYF= 252 NGZF= 108
ions per type = 42 16 15 1 6
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00 14.00 19.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 326.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.12E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 26.29 177.42
Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331
Thomas-Fermi vector in A = 1.999610
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 41
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.84780404 0.30665333 0.06344143
0.84807564 0.38502389 0.44468906
0.09762356 0.30668593 0.19321606
0.09801763 0.38290628 0.31809971
0.85369370 0.54057926 0.43459278
0.10331579 0.53708245 0.30855366
0.84916386 0.45788823 0.06517805
0.84412508 0.22883390 0.44197438
0.09903322 0.45810423 0.19307834
0.09419765 0.22820366 0.31427628
0.34873034 0.65748568 0.52132515
0.84761378 0.30731162 0.56420779
0.84907232 0.38301859 0.93894885
0.09769719 0.30737506 0.69310764
0.09889395 0.38528622 0.81200215
0.84967940 0.53656982 0.94912290
0.09774899 0.53991445 0.82342260
0.84970848 0.46385475 0.56292180
0.84410880 0.22809031 0.94279347
0.09871906 0.46393556 0.69295718
0.09409736 0.22885864 0.81504476
0.34754967 0.30661012 0.06346461
0.34842220 0.38476744 0.44435101
0.59767219 0.30654127 0.19297545
0.59846891 0.38275953 0.31771747
0.35532768 0.53877940 0.43297844
0.60535486 0.53687557 0.30721969
0.34863245 0.45780166 0.06557451
0.34432276 0.22873813 0.44193619
0.59944911 0.45790077 0.19251837
0.59425147 0.22804180 0.31399068
0.34777954 0.30717911 0.56426592
0.34841907 0.38298557 0.93912583
0.59773923 0.30737373 0.69324612
0.59877082 0.38516830 0.81261495
0.34741439 0.53646963 0.94996094
0.59707073 0.53891509 0.82450259
0.34920017 0.46319388 0.56371017
0.34395602 0.22805384 0.94285519
0.59959159 0.46354932 0.69257373
0.59404709 0.22885702 0.81516134
0.60362450 0.65836199 0.74053242
0.36231342 0.59312965 0.51868708
0.11160439 0.58950647 0.21289046
0.33325897 0.17760761 0.54161142
0.08312992 0.17654819 0.21606076
0.36060926 0.58859931 0.04598146
0.11083240 0.59618813 0.74260993
0.33308687 0.17641948 0.04110655
0.08331290 0.17785208 0.71500538
0.84232307 0.59581140 0.51696687
0.61388168 0.58866836 0.21003800
0.83327430 0.17777271 0.54183910
0.58333056 0.17635077 0.21587103
0.86209427 0.58908329 0.04431664
0.59129877 0.59416334 0.74260260
0.83335277 0.17646851 0.04110000
0.58322802 0.17788590 0.71504729
0.01174875 0.59308543 0.15258575
0.93257193 0.17452421 0.60205017
0.18214382 0.17307610 0.15587613
0.26109539 0.59313856 0.10617250
0.01746332 0.62223162 0.73829643
0.93222172 0.17314337 0.10148220
0.18264987 0.17452672 0.65488695
0.93971345 0.62086852 0.51896251
0.51241389 0.59279727 0.15111067
0.43244724 0.17435295 0.60187848
0.68223272 0.17295821 0.15554583
0.76204478 0.59304581 0.10471340
0.43214015 0.17298860 0.10128143
0.68257085 0.17461719 0.65489573
0.45845499 0.72589112 0.64036459
0.47116969 0.68543845 0.63336801
0.80795720 0.67212471 0.72112471
0.39077321 0.68029354 0.38618503
0.56188818 0.68102262 0.87484842
0.14392546 0.67048250 0.53774155
0.42065552 0.79316834 0.66841478
0.57864470 0.79601823 0.56650183
position of ions in cartesian coordinates (Angst):
6.49680714 7.76636357 0.68753127
6.49888844 9.75119204 4.81921096
0.74809910 7.76718920 2.09393268
0.75111890 9.69756103 3.44732926
6.54194019 13.69081845 4.70979495
0.79171923 13.60225755 3.34387624
6.50722758 11.59656889 0.70635147
6.46861490 5.79549312 4.78979127
0.75890147 11.60203935 2.09244017
0.72184601 5.77953153 3.40589376
2.67235547 16.65161383 5.64973620
6.49534916 7.78303555 6.11446651
6.50652610 9.70040541 10.17563281
0.74866334 7.78464224 7.51138770
0.75783423 9.75783586 8.79987842
6.51117821 13.58927458 10.28589164
0.74906029 13.67398134 8.92364481
6.51140105 11.74767817 6.10052991
6.46849015 5.77666081 10.21729796
0.75649403 11.74972478 7.50975713
0.72107748 5.79611969 8.83285198
2.66330788 7.76526922 0.68778248
2.66999416 9.74469714 4.81554743
4.58002176 7.76352551 2.09132513
4.58612710 9.69384441 3.44318683
2.72291154 13.64523484 4.69229993
4.63889483 13.59701806 3.32941966
2.67160533 11.59437640 0.71064801
2.63857974 5.79306763 4.78937739
4.59363847 11.59688648 2.08637163
4.55380844 5.77543224 3.40279864
2.66506939 7.77967958 6.11509648
2.66997018 9.69956914 10.17755079
4.58053549 7.78460856 7.51288845
4.58844067 9.75484940 8.80651949
2.66227121 13.58673714 10.29497370
4.57541271 13.64867135 8.93534894
2.67595582 11.73094084 6.10907368
2.63576938 5.77573716 10.21796684
4.59473031 11.73994279 7.50560158
4.55224226 5.79607866 8.83411538
4.62563491 16.67380743 8.02534237
2.77644397 15.02172014 5.62114674
0.85523560 14.92995876 2.30714927
2.55379681 4.49812585 5.86958378
0.63703289 4.47129477 2.34150663
2.76338482 14.90698384 0.49831304
0.84931976 15.09917982 8.04785689
2.55247799 4.46803503 0.44548237
0.63843508 4.50431735 7.74869920
6.45480592 15.08963868 5.60250438
4.70423670 14.90873262 2.27623642
6.38546429 4.50230721 5.87205120
4.47012041 4.46629487 2.33945048
6.60631460 14.91924122 0.48027095
4.53118160 15.04789958 8.04777745
6.38606561 4.46927678 0.44541139
4.46933464 4.50517388 7.74915339
0.09003185 15.02060022 1.65361145
7.14639196 4.42003505 6.52457423
1.39578631 4.38335992 1.68927015
2.00080008 15.02194580 1.15061899
0.13382317 15.75876245 8.00111037
7.14370826 4.38506362 1.09978899
1.39966422 4.42009862 7.09718015
7.20111814 15.72424031 5.62413165
3.92667888 15.01330222 1.63762562
3.31388644 4.41569768 6.52271358
5.22801756 4.38037422 1.68569060
5.83962535 15.01959679 1.13480634
3.31153318 4.38114388 1.09761319
5.23060868 4.42238988 7.09727530
3.51318643 18.38406368 6.93979756
3.61062045 17.35955127 6.86397380
6.19145682 17.02236483 7.81501597
2.99453419 17.22925025 4.18518758
4.30580531 17.24771508 9.48095979
1.10291519 16.98077389 5.82764499
3.22352532 20.08794001 7.24378476
4.43421220 20.16011690 6.13932762
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810222. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9207. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2351
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2087258E+04 (-0.1160525E+05)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.06832654
-Hartree energ DENC = -35873.85061424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.60374676
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00198157
eigenvalues EBANDS = -536.65283902
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2087.25795450 eV
energy without entropy = 2087.25597293 energy(sigma->0) = 2087.25729398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2228168E+04 (-0.2140844E+04)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.06832654
-Hartree energ DENC = -35873.85061424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.60374676
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00658207
eigenvalues EBANDS = -2764.82588570
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.91049167 eV
energy without entropy = -140.91707374 energy(sigma->0) = -140.91268569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3209455E+03 (-0.3171232E+03)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.06832654
-Hartree energ DENC = -35873.85061424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.60374676
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00117316
eigenvalues EBANDS = -3085.76595988
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.85597476 eV
energy without entropy = -461.85714793 energy(sigma->0) = -461.85636582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1367723E+02 (-0.1347161E+02)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.06832654
-Hartree energ DENC = -35873.85061424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.60374676
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02346565
eigenvalues EBANDS = -3099.41855236
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.53320605 eV
energy without entropy = -475.50974041 energy(sigma->0) = -475.52538417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4974048E+00 (-0.4970494E+00)
number of electron 325.9999769 magnetization
augmentation part 12.3526939 magnetization
Broyden mixing:
rms(total) = 0.43322E+01 rms(broyden)= 0.43292E+01
rms(prec ) = 0.45393E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.06832654
-Hartree energ DENC = -35873.85061424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.60374676
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02562942
eigenvalues EBANDS = -3099.91379341
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.03061087 eV
energy without entropy = -476.00498145 energy(sigma->0) = -476.02206773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1868020E+02 (-0.2013943E+02)
number of electron 325.9999802 magnetization
augmentation part 7.8729036 magnetization
Broyden mixing:
rms(total) = 0.41087E+01 rms(broyden)= 0.41068E+01
rms(prec ) = 0.45072E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5383
0.5383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.06832654
-Hartree energ DENC = -36257.54191994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.96595533
PAW double counting = 19933.47316301 -19265.09558100
entropy T*S EENTRO = 0.02415683
eigenvalues EBANDS = -2718.12639083
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -457.35041585 eV
energy without entropy = -457.37457268 energy(sigma->0) = -457.35846813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.6891938E+01 (-0.4276384E+01)
number of electron 325.9999804 magnetization
augmentation part 9.4187554 magnetization
Broyden mixing:
rms(total) = 0.20055E+01 rms(broyden)= 0.20030E+01
rms(prec ) = 0.21042E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7691
1.1519 0.3864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.06832654
-Hartree energ DENC = -36299.97878641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.34340915
PAW double counting = 23540.44323759 -22870.01145716
entropy T*S EENTRO = -0.02982869
eigenvalues EBANDS = -2669.17525320
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -450.45847797 eV
energy without entropy = -450.42864928 energy(sigma->0) = -450.44853508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.4571776E+01 (-0.8077710E+00)
number of electron 325.9999802 magnetization
augmentation part 9.5137040 magnetization
Broyden mixing:
rms(total) = 0.11463E+01 rms(broyden)= 0.11461E+01
rms(prec ) = 0.12458E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1195
0.4237 0.9380 1.9968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.06832654
-Hartree energ DENC = -36344.19463983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.90168200
PAW double counting = 28960.90558101 -28291.24770250
entropy T*S EENTRO = -0.02576233
eigenvalues EBANDS = -2624.17606063
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.88670153 eV
energy without entropy = -445.86093921 energy(sigma->0) = -445.87811409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2036
total energy-change (2. order) :-0.3976986E+00 (-0.1698274E+01)
number of electron 325.9999784 magnetization
augmentation part 8.8977974 magnetization
Broyden mixing:
rms(total) = 0.97600E+00 rms(broyden)= 0.96839E+00
rms(prec ) = 0.10134E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9178
2.0013 0.9654 0.3932 0.3113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.06832654
-Hartree energ DENC = -36381.05025057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.33174224
PAW double counting = 34668.82426579 -34000.25392469
entropy T*S EENTRO = 0.02896579
eigenvalues EBANDS = -2593.11539947
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.28440015 eV
energy without entropy = -446.31336594 energy(sigma->0) = -446.29405542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.4807500E+00 (-0.1533849E+00)
number of electron 325.9999786 magnetization
augmentation part 8.8999597 magnetization
Broyden mixing:
rms(total) = 0.84999E+00 rms(broyden)= 0.84961E+00
rms(prec ) = 0.88677E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9444
1.8566 0.9592 0.4327 0.7367 0.7367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.06832654
-Hartree energ DENC = -36381.37943198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.47409885
PAW double counting = 34804.61900643 -34135.85085396
entropy T*S EENTRO = 0.03368309
eigenvalues EBANDS = -2592.65035333
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.80365014 eV
energy without entropy = -445.83733323 energy(sigma->0) = -445.81487784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.7320020E+00 (-0.5120748E-01)
number of electron 325.9999787 magnetization
augmentation part 8.9279101 magnetization
Broyden mixing:
rms(total) = 0.64392E+00 rms(broyden)= 0.64388E+00
rms(prec ) = 0.68499E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2031
2.1050 2.1050 0.4434 1.0159 0.8923 0.6572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.06832654
-Hartree energ DENC = -36375.14107144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.99474468
PAW double counting = 34169.24463516 -33499.97855401
entropy T*S EENTRO = 0.00336640
eigenvalues EBANDS = -2598.14496963
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07164809 eV
energy without entropy = -445.07501450 energy(sigma->0) = -445.07277023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.2816226E+00 (-0.5615283E+00)
number of electron 325.9999806 magnetization
augmentation part 9.7277140 magnetization
Broyden mixing:
rms(total) = 0.14077E+01 rms(broyden)= 0.13976E+01
rms(prec ) = 0.15299E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0023
2.2275 1.2656 1.1039 0.8172 0.8172 0.4203 0.3643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.06832654
-Hartree energ DENC = -36381.75650831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.85919526
PAW double counting = 33740.34949092 -33070.39782472
entropy T*S EENTRO = -0.00106060
eigenvalues EBANDS = -2592.35676399
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35327069 eV
energy without entropy = -445.35221009 energy(sigma->0) = -445.35291715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.1026709E+01 (-0.7244802E-01)
number of electron 325.9999787 magnetization
augmentation part 9.0044860 magnetization
Broyden mixing:
rms(total) = 0.35154E+00 rms(broyden)= 0.32241E+00
rms(prec ) = 0.36608E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0091
2.4325 1.1886 1.1886 0.8489 0.8489 0.8632 0.4365 0.2657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.06832654
-Hartree energ DENC = -36381.16560167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.77529193
PAW double counting = 34442.03680974 -33772.37001078
entropy T*S EENTRO = 0.02039368
eigenvalues EBANDS = -2592.57364583
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.32656217 eV
energy without entropy = -444.34695586 energy(sigma->0) = -444.33336007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.9672388E-01 (-0.1786188E-01)
number of electron 325.9999789 magnetization
augmentation part 9.0193403 magnetization
Broyden mixing:
rms(total) = 0.24125E+00 rms(broyden)= 0.24061E+00
rms(prec ) = 0.27349E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9812
2.3995 1.1552 1.1552 0.9856 0.9856 0.8732 0.4281 0.5530 0.2954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.06832654
-Hartree energ DENC = -36386.73352879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90469285
PAW double counting = 34679.79517758 -34010.19637631
entropy T*S EENTRO = -0.00947754
eigenvalues EBANDS = -2587.13397460
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42328605 eV
energy without entropy = -444.41380851 energy(sigma->0) = -444.42012687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.4114395E-01 (-0.1720244E-02)
number of electron 325.9999790 magnetization
augmentation part 9.0780286 magnetization
Broyden mixing:
rms(total) = 0.13663E+00 rms(broyden)= 0.13637E+00
rms(prec ) = 0.15632E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9727
2.3847 1.2668 1.2668 1.0338 1.0338 0.7983 0.6120 0.6120 0.4347 0.2840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.06832654
-Hartree energ DENC = -36389.14891048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.91947777
PAW double counting = 34708.29520169 -34038.68034893
entropy T*S EENTRO = -0.02702034
eigenvalues EBANDS = -2584.69074256
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38214210 eV
energy without entropy = -444.35512176 energy(sigma->0) = -444.37313532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.4018281E-02 (-0.5445189E-03)
number of electron 325.9999791 magnetization
augmentation part 9.1213345 magnetization
Broyden mixing:
rms(total) = 0.58176E-01 rms(broyden)= 0.57125E-01
rms(prec ) = 0.66120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0552
2.4290 1.5919 1.5919 1.0529 1.0529 0.8470 0.8470 0.8391 0.4333 0.6363
0.2855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.06832654
-Hartree energ DENC = -36391.17647210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93602319
PAW double counting = 34713.76274779 -34044.14010361
entropy T*S EENTRO = -0.02732018
eigenvalues EBANDS = -2582.68319967
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37812382 eV
energy without entropy = -444.35080364 energy(sigma->0) = -444.36901709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.9166578E-02 (-0.9249377E-03)
number of electron 325.9999791 magnetization
augmentation part 9.1002537 magnetization
Broyden mixing:
rms(total) = 0.86965E-01 rms(broyden)= 0.86953E-01
rms(prec ) = 0.99730E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0935
2.6427 2.0290 1.4588 1.4588 0.9023 0.9023 0.8077 0.8077 0.6969 0.6969
0.4337 0.2852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.06832654
-Hartree energ DENC = -36394.62014480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.05809072
PAW double counting = 34797.95606075 -34128.36287837
entropy T*S EENTRO = -0.02632677
eigenvalues EBANDS = -2579.34229268
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38729040 eV
energy without entropy = -444.36096363 energy(sigma->0) = -444.37851481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.2707770E-02 (-0.6759269E-02)
number of electron 325.9999792 magnetization
augmentation part 9.1388617 magnetization
Broyden mixing:
rms(total) = 0.21830E-01 rms(broyden)= 0.18853E-01
rms(prec ) = 0.20102E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0725
2.5450 2.5450 1.2696 1.2696 0.9685 0.9685 0.9275 0.9275 0.6587 0.6587
0.4342 0.2851 0.4847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.06832654
-Hartree energ DENC = -36399.40725768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15657174
PAW double counting = 34866.26992655 -34196.68341906
entropy T*S EENTRO = -0.01905631
eigenvalues EBANDS = -2574.65154861
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38458263 eV
energy without entropy = -444.36552632 energy(sigma->0) = -444.37823053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.5537750E-02 (-0.1901462E-03)
number of electron 325.9999792 magnetization
augmentation part 9.1448407 magnetization
Broyden mixing:
rms(total) = 0.20924E-01 rms(broyden)= 0.20747E-01
rms(prec ) = 0.22720E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0455
2.6033 2.3782 1.1277 1.1277 1.2128 1.2128 0.8601 0.8601 0.6290 0.6290
0.6387 0.6387 0.4337 0.2852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.06832654
-Hartree energ DENC = -36399.92603098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14170860
PAW double counting = 34848.81121718 -34179.22278872
entropy T*S EENTRO = -0.01888106
eigenvalues EBANDS = -2574.12554614
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39012038 eV
energy without entropy = -444.37123932 energy(sigma->0) = -444.38382669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2844521E-03 (-0.9875214E-04)
number of electron 325.9999792 magnetization
augmentation part 9.1449427 magnetization
Broyden mixing:
rms(total) = 0.13250E-01 rms(broyden)= 0.13248E-01
rms(prec ) = 0.14821E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0974
2.6414 1.9001 1.6477 1.6477 1.0773 1.0773 1.0012 1.0012 0.8887 0.8887
0.6810 0.6810 0.4337 0.6083 0.2852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.06832654
-Hartree energ DENC = -36400.42312654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15220865
PAW double counting = 34847.83338957 -34178.24840353
entropy T*S EENTRO = -0.01903590
eigenvalues EBANDS = -2573.63563782
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39040483 eV
energy without entropy = -444.37136893 energy(sigma->0) = -444.38405953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2384
total energy-change (2. order) :-0.1134896E-02 (-0.3782585E-04)
number of electron 325.9999792 magnetization
augmentation part 9.1381143 magnetization
Broyden mixing:
rms(total) = 0.82566E-02 rms(broyden)= 0.81464E-02
rms(prec ) = 0.86616E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1606
2.7822 2.4801 1.9560 1.9560 1.0910 1.0910 0.9251 0.9251 0.8725 0.8725
0.8458 0.7100 0.7100 0.4337 0.6338 0.2852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.06832654
-Hartree energ DENC = -36401.50617346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18009280
PAW double counting = 34841.04168987 -34171.45840369
entropy T*S EENTRO = -0.01965978
eigenvalues EBANDS = -2572.57928621
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39153973 eV
energy without entropy = -444.37187994 energy(sigma->0) = -444.38498646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1253670E-02 (-0.4238539E-04)
number of electron 325.9999792 magnetization
augmentation part 9.1421262 magnetization
Broyden mixing:
rms(total) = 0.68221E-02 rms(broyden)= 0.67907E-02
rms(prec ) = 0.77817E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1570
2.9913 2.5890 1.9475 1.9475 0.9109 0.9109 1.0269 1.0269 0.9613 0.9613
0.9811 0.7033 0.7033 0.4337 0.6542 0.6354 0.2852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.06832654
-Hartree energ DENC = -36402.16464689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17541058
PAW double counting = 34811.36998634 -34141.77596522
entropy T*S EENTRO = -0.01909867
eigenvalues EBANDS = -2571.92868028
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39279340 eV
energy without entropy = -444.37369473 energy(sigma->0) = -444.38642717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.3205909E-03 (-0.1145164E-04)
number of electron 325.9999792 magnetization
augmentation part 9.1435758 magnetization
Broyden mixing:
rms(total) = 0.71693E-02 rms(broyden)= 0.71680E-02
rms(prec ) = 0.81144E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1565
3.1514 2.5398 1.9231 1.9231 0.9958 0.9958 1.1138 1.1138 1.0533 0.9276
0.9276 0.6984 0.6984 0.7067 0.7067 0.4337 0.6232 0.2852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.06832654
-Hartree energ DENC = -36402.28676308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16757651
PAW double counting = 34800.52795468 -34130.93026855
entropy T*S EENTRO = -0.01906065
eigenvalues EBANDS = -2571.80275363
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39311399 eV
energy without entropy = -444.37405334 energy(sigma->0) = -444.38676044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.4266393E-03 (-0.1695828E-04)
number of electron 325.9999792 magnetization
augmentation part 9.1443466 magnetization
Broyden mixing:
rms(total) = 0.70649E-02 rms(broyden)= 0.70642E-02
rms(prec ) = 0.78619E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1501
3.1281 2.6038 1.8276 1.8276 1.3273 1.1167 1.1167 0.9930 0.9930 0.8174
0.8174 0.9139 0.9139 0.7132 0.7132 0.2852 0.4337 0.6840 0.6270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.06832654
-Hartree energ DENC = -36402.54904329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16497011
PAW double counting = 34796.21275307 -34126.61298280
entropy T*S EENTRO = -0.01910752
eigenvalues EBANDS = -2571.54033095
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39354063 eV
energy without entropy = -444.37443311 energy(sigma->0) = -444.38717145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.1765023E-03 (-0.1677269E-05)
number of electron 325.9999792 magnetization
augmentation part 9.1427538 magnetization
Broyden mixing:
rms(total) = 0.37579E-02 rms(broyden)= 0.37372E-02
rms(prec ) = 0.41403E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2519
3.7694 2.4863 2.2690 2.0952 2.0952 1.2782 1.2782 0.9538 0.9538 0.8993
0.8993 0.8788 0.8788 0.7055 0.7055 0.7754 0.7754 0.4337 0.6233 0.2852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.06832654
-Hartree energ DENC = -36402.67549069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16584337
PAW double counting = 34795.59278538 -34125.99281604
entropy T*S EENTRO = -0.01932224
eigenvalues EBANDS = -2571.41491766
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39371713 eV
energy without entropy = -444.37439489 energy(sigma->0) = -444.38727638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.4804356E-03 (-0.1146657E-04)
number of electron 325.9999792 magnetization
augmentation part 9.1415197 magnetization
Broyden mixing:
rms(total) = 0.17073E-02 rms(broyden)= 0.16642E-02
rms(prec ) = 0.17476E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2553
4.3394 2.6510 2.1496 2.1496 2.1434 1.2330 1.2330 0.9586 0.9586 0.9064
0.9064 0.2852 0.8720 0.8720 0.4337 0.7112 0.7112 0.8030 0.8030 0.6209
0.6209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.06832654
-Hartree energ DENC = -36403.06892326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16787251
PAW double counting = 34795.02715886 -34125.42479438
entropy T*S EENTRO = -0.01953040
eigenvalues EBANDS = -2571.02618165
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39419756 eV
energy without entropy = -444.37466717 energy(sigma->0) = -444.38768743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) :-0.7710627E-04 (-0.1915697E-05)
number of electron 325.9999792 magnetization
augmentation part 9.1415083 magnetization
Broyden mixing:
rms(total) = 0.15505E-02 rms(broyden)= 0.15501E-02
rms(prec ) = 0.16090E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2597
4.2984 2.6518 2.6518 2.0340 2.0340 1.2001 1.2001 1.0020 1.0020 1.0232
1.0232 0.9042 0.9042 0.2852 0.4337 0.7034 0.7034 0.8652 0.7322 0.7322
0.7063 0.6220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.06832654
-Hartree energ DENC = -36403.17972656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16916086
PAW double counting = 34796.00654616 -34126.40471929
entropy T*S EENTRO = -0.01951428
eigenvalues EBANDS = -2570.91622230
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39427467 eV
energy without entropy = -444.37476039 energy(sigma->0) = -444.38776991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.3365046E-04 (-0.6379652E-06)
number of electron 325.9999792 magnetization
augmentation part 9.1411883 magnetization
Broyden mixing:
rms(total) = 0.11834E-02 rms(broyden)= 0.11828E-02
rms(prec ) = 0.12223E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3055
4.9139 2.7429 2.7429 1.9612 1.9612 1.4419 1.4419 1.2810 0.9584 0.9584
0.9355 0.9355 0.8892 0.8892 0.2852 0.4337 0.8989 0.8989 0.7081 0.7081
0.6265 0.7075 0.7075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.06832654
-Hartree energ DENC = -36403.24380631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17144079
PAW double counting = 34798.64339234 -34129.04258323
entropy T*S EENTRO = -0.01954020
eigenvalues EBANDS = -2570.85341245
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39430832 eV
energy without entropy = -444.37476812 energy(sigma->0) = -444.38779492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.3917283E-04 (-0.7402789E-06)
number of electron 325.9999792 magnetization
augmentation part 9.1405237 magnetization
Broyden mixing:
rms(total) = 0.94482E-03 rms(broyden)= 0.94155E-03
rms(prec ) = 0.10179E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3824
6.2694 2.7502 2.7502 2.3087 2.0041 2.0041 1.2631 1.2631 0.9649 0.9649
1.0728 1.0728 0.8985 0.8985 0.2852 0.4337 0.7064 0.7064 0.8595 0.8595
0.7585 0.7585 0.6247 0.6987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.06832654
-Hartree energ DENC = -36403.35685345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17468304
PAW double counting = 34802.51755790 -34132.91847787
entropy T*S EENTRO = -0.01959280
eigenvalues EBANDS = -2570.74186506
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39434749 eV
energy without entropy = -444.37475469 energy(sigma->0) = -444.38781656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.2100796E-04 (-0.4091955E-06)
number of electron 325.9999792 magnetization
augmentation part 9.1407593 magnetization
Broyden mixing:
rms(total) = 0.33877E-03 rms(broyden)= 0.33007E-03
rms(prec ) = 0.36463E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3788
6.5876 2.6269 2.6269 2.3865 2.0257 2.0257 1.2882 1.2882 0.9718 0.9718
1.1380 1.1380 0.9022 0.9022 0.2852 0.4337 0.8719 0.8719 0.7071 0.7071
0.8296 0.8296 0.6251 0.7278 0.7009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.06832654
-Hartree energ DENC = -36403.41648135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17542156
PAW double counting = 34803.62702960 -34134.02829258
entropy T*S EENTRO = -0.01953298
eigenvalues EBANDS = -2570.68271350
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39436850 eV
energy without entropy = -444.37483553 energy(sigma->0) = -444.38785751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.7265618E-05 (-0.4127636E-06)
number of electron 325.9999792 magnetization
augmentation part 9.1407593 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21688.06832654
-Hartree energ DENC = -36403.42080321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17525379
PAW double counting = 34803.36506891 -34133.76624595
entropy T*S EENTRO = -0.01955340
eigenvalues EBANDS = -2570.67829665
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39437577 eV
energy without entropy = -444.37482236 energy(sigma->0) = -444.38785797
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -89.6078 2 -89.6577 3 -89.6090 4 -89.6224 5 -89.7453
6 -89.7668 7 -89.4805 8 -89.9519 9 -89.4890 10 -89.9439
11 -90.5543 12 -89.5829 13 -89.6241 14 -89.5839 15 -89.6609
16 -89.7386 17 -89.7463 18 -89.5969 19 -89.9424 20 -89.6018
21 -89.9509 22 -89.6063 23 -89.6645 24 -89.6076 25 -89.6194
26 -89.8971 27 -89.7237 28 -89.4618 29 -89.9536 30 -89.4649
31 -89.9452 32 -89.5857 33 -89.6225 34 -89.5870 35 -89.6693
36 -89.7049 37 -89.8872 38 -89.6277 39 -89.9419 40 -89.6277
41 -89.9517 42 -90.5259 43 -76.5401 44 -76.6045 45 -76.7415
46 -76.7472 47 -76.5256 48 -76.2346 49 -76.7464 50 -76.7424
51 -76.3093 52 -76.5544 53 -76.7401 54 -76.7446 55 -76.5542
56 -76.5368 57 -76.7465 58 -76.7399 59 -39.8119 60 -40.0441
61 -40.0793 62 -39.7429 63 -40.1916 64 -40.0756 65 -40.0495
66 -40.1830 67 -39.7223 68 -40.0499 69 -40.0747 70 -39.7093
71 -40.0783 72 -40.0452 73 -38.7007 74 -68.4673 75 -80.8569
76 -80.5181 77 -80.5762 78 -80.9120 79 -79.9092 80 -79.6648
E-fermi : -0.5786 XC(G=0): -5.5696 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2032 2.00000
2 -25.1624 2.00000
3 -24.5907 2.00000
4 -24.5366 2.00000
5 -24.0226 2.00000
6 -21.4821 2.00000
7 -21.4391 2.00000
8 -21.3631 2.00000
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14 -20.8010 2.00000
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17 -20.5735 2.00000
18 -20.5323 2.00000
19 -20.5086 2.00000
20 -20.4533 2.00000
21 -20.4473 2.00000
22 -20.2144 2.00000
23 -16.5248 2.00000
24 -12.1359 2.00000
25 -11.4646 2.00000
26 -11.1436 2.00000
27 -11.0598 2.00000
28 -10.7425 2.00000
29 -10.7380 2.00000
30 -10.5085 2.00000
31 -10.4264 2.00000
32 -10.2329 2.00000
33 -10.2123 2.00000
34 -10.1035 2.00000
35 -10.0849 2.00000
36 -9.9990 2.00000
37 -9.9925 2.00000
38 -9.8565 2.00000
39 -9.8199 2.00000
40 -9.8072 2.00000
41 -9.5241 2.00000
42 -9.4889 2.00000
43 -9.4138 2.00000
44 -9.3940 2.00000
45 -9.2537 2.00000
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47 -9.0678 2.00000
48 -8.9257 2.00000
49 -8.8571 2.00000
50 -8.6858 2.00000
51 -8.6380 2.00000
52 -8.5079 2.00000
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54 -8.2572 2.00000
55 -8.1608 2.00000
56 -8.0073 2.00000
57 -7.9309 2.00000
58 -7.7809 2.00000
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60 -7.5762 2.00000
61 -7.5089 2.00000
62 -7.4562 2.00000
63 -7.3984 2.00000
64 -7.3730 2.00000
65 -7.1039 2.00000
66 -7.0465 2.00000
67 -6.9688 2.00000
68 -6.8936 2.00000
69 -6.8448 2.00000
70 -6.8061 2.00000
71 -6.7417 2.00000
72 -6.6833 2.00000
73 -6.6102 2.00000
74 -6.6020 2.00000
75 -6.5333 2.00000
76 -6.4598 2.00000
77 -6.4372 2.00000
78 -6.3481 2.00000
79 -6.1786 2.00000
80 -6.1015 2.00000
81 -6.0429 2.00000
82 -5.9065 2.00000
83 -5.7596 2.00000
84 -5.7404 2.00000
85 -5.6051 2.00000
86 -5.5568 2.00000
87 -5.5143 2.00000
88 -5.4880 2.00000
89 -5.4606 2.00000
90 -5.4416 2.00000
91 -5.3413 2.00000
92 -5.2251 2.00000
93 -5.1921 2.00000
94 -5.1191 2.00000
95 -5.0258 2.00000
96 -4.9136 2.00000
97 -4.8875 2.00000
98 -4.8152 2.00000
99 -4.7718 2.00000
100 -4.7694 2.00000
101 -4.7456 2.00000
102 -4.7208 2.00000
103 -4.5898 2.00000
104 -4.5515 2.00000
105 -4.4980 2.00000
106 -4.4601 2.00000
107 -4.4294 2.00000
108 -4.4166 2.00000
109 -4.4043 2.00000
110 -4.3790 2.00000
111 -4.3414 2.00000
112 -4.2996 2.00000
113 -4.2735 2.00000
114 -4.2118 2.00000
115 -4.2026 2.00000
116 -4.1877 2.00000
117 -4.1662 2.00000
118 -4.0926 2.00000
119 -4.0563 2.00000
120 -3.9784 2.00000
121 -3.9350 2.00000
122 -3.8976 2.00000
123 -3.8678 2.00000
124 -3.8551 2.00000
125 -3.7663 2.00000
126 -3.5459 2.00000
127 -3.5043 2.00000
128 -3.4927 2.00000
129 -3.4805 2.00000
130 -3.3860 2.00000
131 -3.3256 2.00000
132 -3.2894 2.00000
133 -3.2494 2.00000
134 -3.2313 2.00000
135 -3.2074 2.00000
136 -2.9713 2.00000
137 -2.9287 2.00000
138 -2.5355 2.00000
139 -2.4411 2.00000
140 -2.4115 2.00000
141 -2.3299 2.00000
142 -2.2700 2.00000
143 -2.2392 2.00000
144 -2.1673 2.00000
145 -2.1087 2.00000
146 -2.1046 2.00000
147 -2.0858 2.00000
148 -2.0700 2.00000
149 -2.0227 2.00000
150 -2.0130 2.00000
151 -1.9936 2.00000
152 -1.9334 2.00000
153 -1.8798 2.00000
154 -1.8537 2.00000
155 -1.7367 2.00000
156 -1.7188 2.00000
157 -1.5726 2.00000
158 -1.5534 2.00000
159 -1.4372 2.00000
160 -1.2212 2.00005
161 -1.0311 2.00626
162 -0.7664 2.03525
163 -0.5061 0.42870
164 -0.4512 0.12806
165 0.5279 -0.00000
166 0.8553 -0.00000
167 0.8614 -0.00000
168 0.9245 -0.00000
169 0.9280 -0.00000
170 0.9335 -0.00000
171 1.1028 -0.00000
172 1.1321 -0.00000
173 1.1622 -0.00000
174 1.2188 -0.00000
175 1.2711 -0.00000
176 1.4345 -0.00000
177 1.4495 -0.00000
178 1.5967 -0.00000
179 1.7509 -0.00000
180 1.7893 -0.00000
181 1.9161 -0.00000
182 1.9202 -0.00000
183 2.2923 -0.00000
184 2.2981 -0.00000
185 2.3700 -0.00000
186 2.4509 -0.00000
187 2.4543 -0.00000
188 2.4904 -0.00000
189 2.6166 -0.00000
190 2.6658 -0.00000
191 2.6778 -0.00000
192 2.7052 -0.00000
193 2.7420 -0.00000
194 2.7501 -0.00000
195 2.7628 -0.00000
196 3.0334 -0.00000
197 3.0419 -0.00000
198 3.1135 -0.00000
199 3.2039 -0.00000
200 3.3848 -0.00000
201 3.3994 -0.00000
202 3.4039 -0.00000
203 3.4242 -0.00000
204 3.4301 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2000 2.00000
2 -25.1643 2.00000
3 -24.5902 2.00000
4 -24.5360 2.00000
5 -24.0217 2.00000
6 -21.3246 2.00000
7 -21.3229 2.00000
8 -21.2917 2.00000
9 -21.2901 2.00000
10 -21.2006 2.00000
11 -21.1797 2.00000
12 -20.9085 2.00000
13 -20.6489 2.00000
14 -20.6299 2.00000
15 -20.6277 2.00000
16 -20.5903 2.00000
17 -20.5893 2.00000
18 -20.5870 2.00000
19 -20.5288 2.00000
20 -20.4577 2.00000
21 -20.3853 2.00000
22 -20.3549 2.00000
23 -16.5243 2.00000
24 -11.6106 2.00000
25 -11.6002 2.00000
26 -11.0104 2.00000
27 -10.9667 2.00000
28 -10.7882 2.00000
29 -10.7141 2.00000
30 -10.6067 2.00000
31 -10.5903 2.00000
32 -10.5504 2.00000
33 -10.4215 2.00000
34 -10.3588 2.00000
35 -10.2850 2.00000
36 -10.1432 2.00000
37 -10.0845 2.00000
38 -10.0538 2.00000
39 -10.0154 2.00000
40 -9.5934 2.00000
41 -9.5843 2.00000
42 -9.4495 2.00000
43 -9.3870 2.00000
44 -9.3197 2.00000
45 -9.2581 2.00000
46 -9.1605 2.00000
47 -9.1581 2.00000
48 -9.0974 2.00000
49 -9.0623 2.00000
50 -8.5816 2.00000
51 -8.4826 2.00000
52 -8.4257 2.00000
53 -8.2289 2.00000
54 -8.2245 2.00000
55 -8.1386 2.00000
56 -8.0689 2.00000
57 -7.9530 2.00000
58 -7.8311 2.00000
59 -7.6195 2.00000
60 -7.4097 2.00000
61 -7.3309 2.00000
62 -7.3005 2.00000
63 -7.2831 2.00000
64 -7.1970 2.00000
65 -7.1611 2.00000
66 -7.0946 2.00000
67 -6.9745 2.00000
68 -6.9048 2.00000
69 -6.8433 2.00000
70 -6.6411 2.00000
71 -6.5387 2.00000
72 -6.4526 2.00000
73 -6.4344 2.00000
74 -6.4185 2.00000
75 -6.2918 2.00000
76 -6.1648 2.00000
77 -5.9577 2.00000
78 -5.8359 2.00000
79 -5.8076 2.00000
80 -5.7490 2.00000
81 -5.7457 2.00000
82 -5.7298 2.00000
83 -5.6572 2.00000
84 -5.6369 2.00000
85 -5.5905 2.00000
86 -5.4859 2.00000
87 -5.4381 2.00000
88 -5.4030 2.00000
89 -5.2352 2.00000
90 -5.2267 2.00000
91 -5.2207 2.00000
92 -5.1854 2.00000
93 -5.1406 2.00000
94 -5.1275 2.00000
95 -5.0895 2.00000
96 -4.9821 2.00000
97 -4.9484 2.00000
98 -4.8981 2.00000
99 -4.8790 2.00000
100 -4.8203 2.00000
101 -4.7690 2.00000
102 -4.7646 2.00000
103 -4.7387 2.00000
104 -4.7033 2.00000
105 -4.6740 2.00000
106 -4.6470 2.00000
107 -4.5560 2.00000
108 -4.4891 2.00000
109 -4.4412 2.00000
110 -4.3824 2.00000
111 -4.3662 2.00000
112 -4.3194 2.00000
113 -4.2957 2.00000
114 -4.2651 2.00000
115 -4.2197 2.00000
116 -4.1902 2.00000
117 -4.1304 2.00000
118 -4.1040 2.00000
119 -4.1004 2.00000
120 -4.0565 2.00000
121 -3.9867 2.00000
122 -3.9634 2.00000
123 -3.8644 2.00000
124 -3.8236 2.00000
125 -3.7535 2.00000
126 -3.7160 2.00000
127 -3.6717 2.00000
128 -3.6479 2.00000
129 -3.6041 2.00000
130 -3.5705 2.00000
131 -3.4688 2.00000
132 -3.4217 2.00000
133 -3.2525 2.00000
134 -3.2173 2.00000
135 -3.1354 2.00000
136 -3.1088 2.00000
137 -3.0363 2.00000
138 -3.0326 2.00000
139 -2.8786 2.00000
140 -2.8644 2.00000
141 -2.8546 2.00000
142 -2.8025 2.00000
143 -2.6906 2.00000
144 -2.6432 2.00000
145 -2.5341 2.00000
146 -2.4824 2.00000
147 -2.4185 2.00000
148 -2.2691 2.00000
149 -2.1499 2.00000
150 -2.1035 2.00000
151 -2.1005 2.00000
152 -2.0044 2.00000
153 -1.9881 2.00000
154 -1.9543 2.00000
155 -1.9403 2.00000
156 -1.8145 2.00000
157 -1.8065 2.00000
158 -1.7203 2.00000
159 -1.6955 2.00000
160 -1.6414 2.00000
161 -1.6223 2.00000
162 -1.4838 2.00000
163 -1.4719 2.00000
164 -0.5046 0.41906
165 0.5973 -0.00000
166 0.6021 -0.00000
167 1.0683 -0.00000
168 1.0712 -0.00000
169 1.7744 -0.00000
170 1.7809 -0.00000
171 1.8336 -0.00000
172 1.8427 -0.00000
173 1.8576 -0.00000
174 1.8655 -0.00000
175 2.0191 -0.00000
176 2.0210 -0.00000
177 2.2160 -0.00000
178 2.2232 -0.00000
179 2.4072 -0.00000
180 2.4169 -0.00000
181 2.4841 -0.00000
182 2.4897 -0.00000
183 2.5859 -0.00000
184 2.5974 -0.00000
185 2.6109 -0.00000
186 2.6220 -0.00000
187 2.6250 -0.00000
188 2.6351 -0.00000
189 2.8282 -0.00000
190 2.8312 -0.00000
191 2.8661 -0.00000
192 2.8711 -0.00000
193 3.0416 -0.00000
194 3.0587 -0.00000
195 3.5624 -0.00000
196 3.5657 -0.00000
197 3.6348 -0.00000
198 3.6470 -0.00000
199 3.7148 -0.00000
200 3.7175 -0.00000
201 3.7331 -0.00000
202 3.7405 -0.00000
203 3.8487 -0.00000
204 3.8516 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2026 2.00000
2 -25.1617 2.00000
3 -24.5904 2.00000
4 -24.5363 2.00000
5 -24.0223 2.00000
6 -21.4649 2.00000
7 -21.4571 2.00000
8 -21.3627 2.00000
9 -20.9500 2.00000
10 -20.9494 2.00000
11 -20.9451 2.00000
12 -20.9444 2.00000
13 -20.9081 2.00000
14 -20.8009 2.00000
15 -20.7527 2.00000
16 -20.6630 2.00000
17 -20.5733 2.00000
18 -20.5296 2.00000
19 -20.4869 2.00000
20 -20.4672 2.00000
21 -20.4490 2.00000
22 -20.2166 2.00000
23 -16.5247 2.00000
24 -11.8857 2.00000
25 -11.8570 2.00000
26 -11.2504 2.00000
27 -11.2214 2.00000
28 -10.6395 2.00000
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30 -10.2946 2.00000
31 -10.2042 2.00000
32 -10.1083 2.00000
33 -10.1029 2.00000
34 -10.0412 2.00000
35 -9.9925 2.00000
36 -9.9370 2.00000
37 -9.9195 2.00000
38 -9.8990 2.00000
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60 -7.5157 2.00000
61 -7.5017 2.00000
62 -7.4249 2.00000
63 -7.2582 2.00000
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68 -6.7997 2.00000
69 -6.7322 2.00000
70 -6.6601 2.00000
71 -6.6221 2.00000
72 -6.6165 2.00000
73 -6.6044 2.00000
74 -6.5828 2.00000
75 -6.5501 2.00000
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79 -6.2334 2.00000
80 -6.1407 2.00000
81 -6.0204 2.00000
82 -5.9284 2.00000
83 -5.8607 2.00000
84 -5.8096 2.00000
85 -5.7551 2.00000
86 -5.5303 2.00000
87 -5.4983 2.00000
88 -5.4904 2.00000
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90 -5.2608 2.00000
91 -5.2174 2.00000
92 -5.2057 2.00000
93 -5.1888 2.00000
94 -5.1843 2.00000
95 -5.1705 2.00000
96 -5.1521 2.00000
97 -5.0916 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 27691.21301-33074.63035 27071.42002 46.12055 -45.01021 -152.24267
Hartree 32102.96612-26806.40127 31106.95037 42.68564 -47.39900 -98.04389
E(xc) -1327.68656 -1329.25625 -1327.12865 0.02452 0.02999 -0.19594
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augment -27.51772 -17.26473 -24.99640 0.36506 0.21948 5.35623
Kinetic 4551.56843 4554.18726 4511.97296 10.07175 -0.94310 17.57183
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8546778 -20.1966910 -21.0271359 -0.7247485 0.2146826 -1.3488690
in kB -2.1745713 -15.3849747 -16.0175721 -0.5520824 0.1635360 -1.0275107
external PRESSURE = -11.1923727 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.258E+02 0.616E+03 0.505E+02 -.493E+02 -.636E+03 -.566E+02 0.235E+02 0.208E+02 0.613E+01 -.101E-03 -.452E-03 -.227E-03
0.261E+02 0.619E+03 -.503E+02 -.498E+02 -.640E+03 0.568E+02 0.237E+02 0.210E+02 -.654E+01 -.125E-03 -.122E-02 -.216E-03
-.471E+02 -.451E+03 0.770E+01 0.696E+02 0.472E+03 -.142E+02 -.224E+02 -.210E+02 0.649E+01 0.118E-03 0.148E-02 -.490E-03
0.770E+01 -.205E+03 -.133E+02 -.106E+02 0.198E+03 -.345E+01 0.287E+01 0.638E+01 0.168E+02 -.343E-03 0.136E-02 -.799E-03
0.259E+02 0.619E+03 0.505E+02 -.496E+02 -.640E+03 -.571E+02 0.237E+02 0.210E+02 0.652E+01 -.420E-04 -.132E-02 -.554E-04
0.259E+02 0.615E+03 -.505E+02 -.494E+02 -.636E+03 0.566E+02 0.236E+02 0.208E+02 -.606E+01 -.138E-03 -.667E-03 0.486E-03
0.403E+02 -.854E+02 0.314E+02 -.454E+02 0.863E+02 -.359E+02 0.512E+01 -.853E+00 0.451E+01 0.181E-03 0.181E-03 0.111E-03
-.411E+02 0.108E+03 -.307E+02 0.463E+02 -.108E+03 0.353E+02 -.526E+01 0.804E+00 -.466E+01 0.340E-04 -.965E-04 0.438E-04
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.110E+03 -.358E+02 -.530E+01 0.850E+00 0.470E+01 0.499E-04 -.240E-03 -.746E-04
0.418E+02 -.851E+02 -.288E+02 -.468E+02 0.861E+02 0.333E+02 0.509E+01 -.102E+01 -.449E+01 0.163E-03 0.219E-03 -.110E-03
0.428E+02 -.120E+03 -.150E+02 -.489E+02 0.125E+03 0.145E+02 0.590E+01 -.577E+01 0.545E+00 0.162E-03 0.534E-04 -.606E-04
-.415E+02 0.108E+03 -.311E+02 0.467E+02 -.109E+03 0.358E+02 -.528E+01 0.823E+00 -.471E+01 0.154E-03 -.256E-03 0.107E-03
-.412E+02 0.108E+03 0.306E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.818E+00 0.466E+01 -.788E-05 -.100E-03 0.542E-04
-.432E+02 -.116E+03 0.165E+02 0.492E+02 0.121E+03 -.162E+02 -.601E+01 -.543E+01 -.329E+00 -.665E-04 0.154E-03 0.107E-03
0.381E+02 -.820E+02 0.297E+02 -.432E+02 0.829E+02 -.341E+02 0.516E+01 -.948E+00 0.436E+01 -.227E-04 0.271E-03 -.397E-04
-.411E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.355E+02 -.526E+01 0.806E+00 -.467E+01 -.481E-04 -.892E-04 -.208E-04
-.415E+02 0.109E+03 0.312E+02 0.467E+02 -.109E+03 -.359E+02 -.528E+01 0.836E+00 0.470E+01 0.336E-05 -.244E-03 -.331E-04
0.346E+02 -.844E+02 -.328E+02 -.396E+02 0.853E+02 0.372E+02 0.503E+01 -.910E+00 -.441E+01 0.114E-03 0.216E-03 -.164E-03
-.416E+02 0.109E+03 -.310E+02 0.469E+02 -.109E+03 0.357E+02 -.529E+01 0.843E+00 -.469E+01 -.466E-04 -.246E-03 -.547E-04
-.411E+02 0.108E+03 0.306E+02 0.464E+02 -.108E+03 -.352E+02 -.526E+01 0.807E+00 0.465E+01 -.167E-03 -.917E-04 0.181E-03
0.106E+02 -.140E+03 -.794E+01 -.112E+02 0.147E+03 0.847E+01 0.636E+00 -.689E+01 -.502E+00 0.118E-03 0.825E-03 -.358E-04
0.501E+01 -.488E+03 -.286E+01 -.426E+01 0.485E+03 0.227E+01 -.763E+00 0.189E+01 0.483E+00 0.146E-03 0.253E-02 0.163E-04
-.207E+03 -.744E+03 -.513E+02 0.248E+03 0.756E+03 0.449E+02 -.409E+02 -.127E+02 0.644E+01 -.784E-03 0.138E-02 -.345E-03
-.513E+02 -.770E+03 0.321E+03 0.609E+02 0.788E+03 -.364E+03 -.957E+01 -.181E+02 0.427E+02 0.577E-03 0.166E-02 0.619E-03
0.505E+02 -.776E+03 -.325E+03 -.604E+02 0.794E+03 0.368E+03 0.987E+01 -.179E+02 -.433E+02 -.268E-03 0.178E-02 -.648E-03
0.206E+03 -.742E+03 0.545E+02 -.247E+03 0.754E+03 -.490E+02 0.410E+02 -.122E+02 -.551E+01 0.703E-03 0.105E-02 0.584E-03
0.194E+03 -.700E+03 -.189E+03 -.206E+03 0.706E+03 0.200E+03 0.117E+02 -.576E+01 -.108E+02 0.551E-02 0.227E-02 -.398E-02
-.205E+03 -.681E+03 0.205E+03 0.216E+03 0.684E+03 -.215E+03 -.118E+02 -.298E+01 0.108E+02 -.442E-02 0.182E-02 0.385E-02
-----------------------------------------------------------------------------------------------
-.791E+02 -.159E+01 0.255E+01 -.284E-13 -.239E-11 -.853E-13 0.791E+02 0.151E+01 -.258E+01 0.256E-02 0.129E-01 -.572E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49681 7.76636 0.68753 -0.000113 0.000014 -0.005814
6.49889 9.75119 4.81921 0.000319 -0.004358 0.008357
0.74810 7.76719 2.09393 0.001595 -0.000375 0.006136
0.75112 9.69756 3.44733 -0.002806 -0.000527 -0.004968
6.54194 13.69082 4.70979 -0.007853 0.095451 0.066670
0.79172 13.60226 3.34388 -0.001667 0.007242 -0.006415
6.50723 11.59657 0.70635 -0.001085 0.000018 -0.006440
6.46861 5.79549 4.78979 0.003056 -0.002824 0.005596
0.75890 11.60204 2.09244 0.001984 0.002529 0.001452
0.72185 5.77953 3.40589 0.000708 -0.005126 -0.006967
2.67236 16.65161 5.64974 -0.056664 -0.031946 -0.329039
6.49535 7.78304 6.11447 0.002384 -0.001146 -0.005223
6.50653 9.70041 10.17563 -0.000945 -0.000054 0.008566
0.74866 7.78464 7.51139 0.002106 -0.001576 0.005823
0.75783 9.75784 8.79988 0.000636 -0.010273 -0.009360
6.51118 13.58927 10.28589 -0.055683 0.031351 0.042317
0.74906 13.67398 8.92364 0.026693 0.523941 -0.318338
6.51140 11.74768 6.10053 -0.002053 -0.000434 -0.000235
6.46849 5.77666 10.21730 0.001050 -0.004140 0.002145
0.75649 11.74972 7.50976 -0.006366 -0.020774 0.008144
0.72108 5.79612 8.83285 0.000267 -0.004183 -0.005987
2.66331 7.76527 0.68778 0.001435 -0.001235 -0.005616
2.66999 9.74470 4.81555 -0.003711 -0.000238 0.008778
4.58002 7.76353 2.09133 0.000445 -0.000982 0.006617
4.58613 9.69384 3.44319 -0.000216 -0.000658 -0.001966
2.72291 13.64523 4.69230 0.014345 0.183873 0.103028
4.63889 13.59702 3.32942 -0.002863 0.009021 -0.022599
2.67161 11.59438 0.71065 0.004291 0.002380 -0.002530
2.63858 5.79307 4.78938 0.001557 -0.002518 0.006043
4.59364 11.59689 2.08637 0.003077 -0.007080 -0.005753
4.55381 5.77543 3.40280 0.001610 -0.000480 -0.004654
2.66507 7.77968 6.11510 0.001104 -0.000197 -0.007276
2.66997 9.69957 10.17755 -0.000721 0.002463 0.010666
4.58054 7.78461 7.51289 0.000851 0.000035 0.006416
4.58844 9.75485 8.80652 -0.001490 0.000425 -0.009115
2.66227 13.58674 10.29497 0.019604 0.023816 0.037121
4.57541 13.64867 8.93535 -0.017839 0.112878 -0.074119
2.67596 11.73094 6.10907 -0.000411 0.011270 0.005581
2.63577 5.77574 10.21797 0.001401 -0.004784 0.002398
4.59473 11.73994 7.50560 0.002012 0.006385 0.013379
4.55224 5.79608 8.83412 -0.000380 -0.004646 -0.005849
4.62563 16.67381 8.02534 0.186349 -0.044004 0.102240
2.77644 15.02172 5.62115 0.109693 0.070282 -0.078562
0.85524 14.92996 2.30715 -0.015307 -0.006681 -0.000219
2.55380 4.49813 5.86958 0.005661 0.006258 -0.001205
0.63703 4.47129 2.34151 0.003775 0.003723 -0.000816
2.76338 14.90698 0.49831 -0.004926 -0.028916 -0.010268
0.84932 15.09918 8.04786 0.204783 -0.516858 0.198868
2.55248 4.46804 0.44548 0.002943 0.003338 -0.000510
0.63844 4.50432 7.74870 0.003747 0.003346 0.001241
6.45481 15.08964 5.60250 0.019394 -0.049271 -0.050014
4.70424 14.90873 2.27624 -0.025731 -0.006841 0.017324
6.38546 4.50231 5.87205 0.004326 0.004593 -0.001817
4.47012 4.46629 2.33945 0.003237 0.007590 0.001841
6.60631 14.91924 0.48027 -0.002243 -0.019486 -0.005500
4.53118 15.04790 8.04778 -0.025675 -0.041724 0.027922
6.38607 4.46928 0.44541 0.003105 0.006053 -0.000720
4.46933 4.50517 7.74915 0.004423 0.002563 0.000793
0.09003 15.02060 1.65361 0.007335 -0.001677 0.008388
7.14639 4.42004 6.52457 -0.001954 -0.001463 -0.004415
1.39579 4.38336 1.68927 -0.001346 0.000335 0.001947
2.00080 15.02195 1.15062 0.011472 -0.001035 -0.012788
0.13382 15.75876 8.00111 -0.212672 0.026950 0.095726
7.14371 4.38506 1.09979 -0.000644 -0.000615 -0.004668
1.39966 4.42010 7.09718 -0.001053 -0.001440 0.002126
7.20112 15.72424 5.62413 -0.021046 -0.032403 -0.025738
3.92668 15.01330 1.63763 0.014270 -0.000999 0.018527
3.31389 4.41570 6.52271 0.000368 -0.000038 -0.003828
5.22802 4.38037 1.68569 -0.001309 0.000901 0.005368
5.83963 15.01960 1.13481 0.006787 0.005071 -0.012099
3.31153 4.38114 1.09761 -0.001208 -0.000358 -0.001733
5.23061 4.42239 7.09728 -0.000499 -0.002167 0.003170
3.51319 18.38406 6.93980 -0.039910 0.379690 0.024859
3.61062 17.35955 6.86397 -0.007784 -0.707360 -0.103600
6.19146 17.02236 7.81502 -0.062901 -0.007551 0.006846
2.99453 17.22925 4.18519 0.036215 -0.140349 0.305491
4.30581 17.24772 9.48096 -0.006755 0.009070 0.003340
1.10292 16.98077 5.82764 -0.155510 0.058945 0.001559
3.22353 20.08794 7.24378 0.118820 0.048377 -0.117508
4.43421 20.16012 6.13933 -0.087891 0.071613 0.091459
-----------------------------------------------------------------------------------
total drift: -0.013282 -0.062621 -0.025654
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3943757671 eV
energy without entropy= -444.3748223626 energy(sigma->0) = -444.38785797
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.926 0.057 1.707
2 0.723 0.925 0.061 1.709
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.705 0.924 0.162 1.790
6 0.709 0.928 0.151 1.788
7 0.725 0.940 0.059 1.725
8 0.706 0.915 0.148 1.770
9 0.725 0.939 0.059 1.724
10 0.706 0.917 0.148 1.771
11 0.627 0.948 0.476 2.051
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.723 0.924 0.061 1.708
16 0.709 0.930 0.151 1.790
17 0.704 0.918 0.156 1.779
18 0.725 0.920 0.056 1.701
19 0.706 0.917 0.148 1.772
20 0.725 0.919 0.056 1.701
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.925 0.061 1.709
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.717
26 0.704 0.915 0.162 1.781
27 0.709 0.929 0.152 1.790
28 0.725 0.941 0.059 1.726
29 0.706 0.915 0.148 1.769
30 0.725 0.941 0.059 1.726
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.709 0.929 0.152 1.790
37 0.704 0.915 0.164 1.782
38 0.724 0.921 0.056 1.702
39 0.706 0.917 0.148 1.772
40 0.724 0.920 0.056 1.700
41 0.706 0.916 0.148 1.770
42 0.627 0.953 0.483 2.063
43 1.235 2.969 0.005 4.210
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.191
48 1.243 2.939 0.010 4.191
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.939 0.010 4.193
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.248 2.932 0.009 4.189
56 1.235 2.974 0.005 4.214
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.148 0.006 0.000 0.154
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.147 0.004 0.000 0.151
74 0.959 2.268 0.008 3.235
75 1.472 3.753 0.005 5.230
76 1.474 3.746 0.006 5.226
77 1.474 3.750 0.006 5.230
78 1.472 3.756 0.005 5.233
79 1.503 3.556 0.004 5.063
80 1.505 3.543 0.003 5.052
--------------------------------------------------
tot 61.82 110.36 4.98 177.16
total amount of memory used by VASP MPI-rank0 810222. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9207. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 849.568
User time (sec): 847.624
System time (sec): 1.944
Elapsed time (sec): 849.907
Maximum memory used (kb): 1595088.
Average memory used (kb): N/A
Minor page faults: 187058
Major page faults: 0
Voluntary context switches: 10718